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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Nov-2016 | /7_membered_lactone/Optimisations Int_3 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | - | -1111.18077005; Eh | |||
 | 25-Nov-2016 | /7_membered_lactone/Optimisations LT_proton_shift | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | - | - | -1109.99046817; Eh | |||
 | 25-Nov-2016 | /7_membered_lactone/Optimisations Product | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | - | -1111.19007602; Eh | |||
 | 25-Nov-2016 | /7_membered_lactone/Optimisations Reactants | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | - | - | -1111.18109227; Eh | |||
 | 25-Nov-2016 | /7_membered_lactone/Optimisations TS_1 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | - | -1111.13825847; Eh | |||
 | 25-Nov-2016 | /7_membered_lactone/Optimisations TS_2 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | - | -1111.17772850; Eh | |||
 | 25-Nov-2016 | /7_membered_lactone/Solvated_Single_points Int_1 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | - | -1111.18662076; Eh | |||
 | 25-Nov-2016 | /7_membered_lactone/Solvated_Single_points Int_2 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | - | -1111.18566061; Eh | |||
 | 25-Nov-2016 | /7_membered_lactone/Solvated_Single_points Int_3 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | - | -1111.20927227; Eh | |||
 | 25-Nov-2016 | /7_membered_lactone/Solvated_Single_points Product | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevC.01 | Single point Structure | RM06 | - | -1111.21456735; Eh | |||
 | 25-Nov-2016 | /7_membered_lactone/Solvated_Single_points Reactants | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | - | -1111.20659512; Eh | |||
 | 25-Nov-2016 | /7_membered_lactone/Solvated_Single_points TS_1 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | - | -1111.16962197; Eh | |||
 | 25-Nov-2016 | /7_membered_lactone/Solvated_Single_points TS_2 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | - | -1111.20468322; Eh | |||
 | 26-Apr-2017 | 7a | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31+g(d) | -1234.68129499; Eh | |||
 | 26-Apr-2017 | 7b | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31+g(d); LANL2DZ | -2268.16775666; Eh | |||
 | 29-Sep-2017 | 7major_Me | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | lanl2dz; 6-31+g(d) | -3947.42424765; Eh | |||
 | 29-Sep-2017 | 7major_tbu_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | lanl2dz; 6-31+g(d) | -3868.70255562; Eh | |||
 | 29-Sep-2017 | 7major_tbu_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | lanl2dz; 6-31+g(d) | -4183.24726772; Eh | |||
 | 29-Sep-2017 | 7minor_Me | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | lanl2dz; 6-31+g(d) | -3947.42294477; Eh | |||
 | 29-Sep-2017 | 7minor_tbu_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | ONIOM; wB97XD; UFF | lanl2dz; 6-31+g(d) | -3868.70246860; Eh |